GENERAL INFO

Title: 000108350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -701.735461371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 -0.6993 -0.1003 0.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9210 -108.0927 -111.8726 -1.6112 3.5120 0.1454

JOB |

Energies

Energy Value Units
SCF Done: -701.735428811 Eh
Zero-point correction 0.413012 Eh
Thermal correction to Energy 0.432325 Eh
Thermal correction to Enthalpy 0.433269 Eh
Thermal correction to Gibbs Free Energy 0.363453 Eh
Sum of electronic and zero-point Energies -701.322417 Eh
Sum of electronic and thermal Energies -701.303104 Eh
Sum of electronic and thermal Enthalpies -701.302160 Eh
Sum of electronic and thermal Free Energies -701.371976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 -0.7033 -0.0658 0.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5952 -108.3364 -112.0441 -1.8403 3.6130 0.1914

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